5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C21H29N5O9S — CID 22653793

About 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22653793) has the molecular formula C21H29N5O9S and a molecular weight of 527.56 g/mol. Its IUPAC name is 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22653793
• Molecular Formula: C21H29N5O9S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.17
• IUPAC Name: 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C21H29N5O9S/c22-12(8-16(23)28)18(31)26-15(9-36)20(33)24-13(5-6-17(29)30)19(32)25-14(21(34)35)7-10-1-3-11(27)4-2-10/h1-4,12-15,27,36H,5-9,22H2,(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35)
• InChIKey: CMZURMIPMFPYDP-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 251.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 22653793) is 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is NC(=O)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CMZURMIPMFPYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O9S/c22-12(8-16(23)28)18(31)26-15(9-36)20(33)24-13(5-6-17(29)30)19(32)25-14(21(34)35)7-10-1-3-11(27)4-2-10/h1-4,12-15,27,36H,5-9,22H2,(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35).

What are the key properties of 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 527.56 g/mol, XLogP of -2.53, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22653793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).